1'-[2-(benzenesulfonyl)ethyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 464757
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CCS(=O)(=O)c1ccccc1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-22-19-10-6-5-9-18(19)21(20(22)24)11-13-23(14-12-21)15-16-27(25,26)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: GHVKXIGNHFEWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(benzenesulfonyl)ethyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(benzenesulfonyl)ethyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1-methyl-1'-[2-(phenylsulfonyl)ethyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.08
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.43

JChem

• Molar Refractivity: 105.8972 cm^3
• Polarizability: 41.892475 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.209501
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7994552
• LogD (pH = 7.4): 1.9844124
• Log P: 2.0724392